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# -*- coding: utf-8 -*- Copyright (C) 2016, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.'''
'Hf_l_methods', 'Hf_l', 'Hf_g_methods', 'Hf_g']
sep='\t', index_col=0)
sep='\t', index_col=0)
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r'''This function handles the retrieval of a chemical's standard-phase heat of formation. The lookup is based on CASRNs. Selects the only data source available ('API TDB') if the chemical is in it. Returns None if the data is not available.
Function has data for 571 chemicals.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- Hf : float Standard-state heat of formation, [J/mol] methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain Hf with the given inputs
Other Parameters ---------------- Method : string, optional A string for the method name to use, as defined by constants in Hf_methods AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain Hf for the desired chemical, and will return methods instead of Hf
Notes ----- Only one source of information is available to this function. it is:
* 'API_TDB', a compilation of heats of formation of unspecified phase. Not the original data, but as reproduced in [1]_. Some chemicals with duplicated CAS numbers were removed.
Examples -------- >>> Hf(CASRN='7732-18-5') -241820.0
References ---------- .. [1] Albahri, Tareq A., and Abdulla F. Aljasmi. "SGC Method for Predicting the Standard Enthalpy of Formation of Pure Compounds from Their Molecular Structures." Thermochimica Acta 568 (September 20, 2013): 46-60. doi:10.1016/j.tca.2013.06.020. ''' def list_methods(): methods = [] if CASRN in API_TDB_data.index: methods.append(API_TDB) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == API_TDB: _Hf = float(API_TDB_data.at[CASRN, 'Hf']) elif Method == NONE: _Hf = None else: raise Exception('Failure in in function') return _Hf
r'''This function handles the retrieval of a chemical's liquid standard phase heat of formation. The lookup is based on CASRNs. Selects the only data source available, Active Thermochemical Tables (l), if the chemical is in it. Returns None if the data is not available.
Function has data for 34 chemicals.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- Hfl : float Liquid standard-state heat of formation, [J/mol] methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain Hf(l) with the given inputs
Other Parameters ---------------- Method : string, optional A string for the method name to use, as defined by constants in Hf_l_methods AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain Hf(l) for the desired chemical, and will return methods instead of Hf(l)
Notes ----- Only one source of information is available to this function. It is:
* 'ATCT_L', the Active Thermochemical Tables version 1.112.
Examples -------- >>> Hf_l('67-56-1') -238400.0
References ---------- .. [1] Ruscic, Branko, Reinhardt E. Pinzon, Gregor von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, and Albert F. Wagner. "Active Thermochemical Tables: Thermochemistry for the 21st Century." Journal of Physics: Conference Series 16, no. 1 (January 1, 2005): 561. doi:10.1088/1742-6596/16/1/078. ''' def list_methods(): methods = [] if CASRN in ATcT_l.index: methods.append(ATCT_L) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == ATCT_L: _Hfl = float(ATcT_l.at[CASRN, 'Hf_298K']) elif Method == NONE: return None else: raise Exception('Failure in in function') return _Hfl
r'''This function handles the retrieval of a chemical's gas heat of formation. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available.
Prefered sources are 'Active Thermochemical Tables (g)' for high accuracy, and 'TRC' for less accuracy but more chemicals. Function has data for approximately 2000 chemicals.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- _Hfg : float Gas phase heat of formation, [J/mol] methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain Hf(g) with the given inputs
Other Parameters ---------------- Method : string, optional A string for the method name to use, as defined by constants in Hf_g_methods AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain Hf(g) for the desired chemical, and will return methods instead of Hf(g)
Notes ----- Sources are:
* 'ATCT_G', the Active Thermochemical Tables version 1.112. * 'TRC', from a 1994 compilation.
Examples -------- >>> Hf_g('67-56-1') -200700.0
References ---------- .. [1] Ruscic, Branko, Reinhardt E. Pinzon, Gregor von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, and Albert F. Wagner. "Active Thermochemical Tables: Thermochemistry for the 21st Century." Journal of Physics: Conference Series 16, no. 1 (January 1, 2005): 561. doi:10.1088/1742-6596/16/1/078. .. [2] Frenkelʹ, M. L, Texas Engineering Experiment Station, and Thermodynamics Research Center. Thermodynamics of Organic Compounds in the Gas State. College Station, Tex.: Thermodynamics Research Center, 1994. ''' def list_methods(): methods = [] if CASRN in ATcT_g.index: methods.append(ATCT_G) if CASRN in TRC_gas_data.index and not np.isnan(TRC_gas_data.at[CASRN, 'Hf']): methods.append(TRC) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == ATCT_G: _Hfg = float(ATcT_g.at[CASRN, 'Hf_298K']) elif Method == TRC: _Hfg = float(TRC_gas_data.at[CASRN, 'Hf']) elif Method == NONE: return None else: raise Exception('Failure in in function') return _Hfg |